Molecule

ID:136613

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₄S
Molecular Mass
240.04406
Exact Mass
240.03760818
Charge
0
InChI
InChI=1S/C8H9BN2O4S/c1-11-3-7(12)14-9(15-8(13)4-11)6-2-10-5-16-6/h2,5H,3-4H2,1H3
InChIKey
JHLBEKAIQFBSNV-UHFFFAOYSA-N
Canonic Smiles
CN1CC(=O)OB(OC(=O)C1)c1scnc1
Isomeric Smiles
B1(OC(=O)CN(CC(=O)O1)C)c1cncs1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.44864354
LogD (pH = 7.4)
0.44988415
Log P
0.4499
Molar Refractivity
50.1447
Polarizability
21.775127
Polar Surface Area
68.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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